3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate

C14H28N6O5 — CID 175948850

IUPAC3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate
SMILESCC(C/N=N/CC(C)/C(N)=N/CCC(=O)O)/C(N)=N/CCC(=O)O.O
InChIInChI=1S/C14H26N6O4.H2O/c1-9(13(15)17-5-3-11(21)22)7-19-20-8-10(2)14(16)18-6-4-12(23)24;/h9-10H,3-8H2,1-2H3,(H2,15,17)(H2,16,18)(H,21,22)(H,23,24);1H2/b20-19+;
InChIKeyOLODZUFHJIVWJT-RZLHGTIFSA-N
MW360.42 g/mol
LogP-0.45
Rot. Bonds12

About 3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate

3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate (PubChem CID 175948850) has the molecular formula C14H28N6O5 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate.

Molecular Properties

Compound Name3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate
PubChem CID175948850
Molecular FormulaC14H28N6O5
Molecular Weight360.42 g/mol
Exact Mass360.21
IUPAC Name3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate
SMILESCC(C/N=N/CC(C)/C(N)=N/CCC(=O)O)/C(N)=N/CCC(=O)O.O
InChIInChI=1S/C14H26N6O4.H2O/c1-9(13(15)17-5-3-11(21)22)7-19-20-8-10(2)14(16)18-6-4-12(23)24;/h9-10H,3-8H2,1-2H3,(H2,15,17)(H2,16,18)(H,21,22)(H,23,24);1H2/b20-19+;
InChIKeyOLODZUFHJIVWJT-RZLHGTIFSA-N
XLogP-0.45
TPSA207.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrochloride
CID 174613902
3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid
CID 123649575
3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid
CID 87649830
3-[[amino(hydrazinyl)methylidene]amino]propanoic acid
CID 10558754
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid
CID 87809677
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18233081
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 145453572
4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18218344
3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid
CID 118493111
acetamide;butanedioic acid
CID 175267619
(4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11636434

Frequently Asked Questions

What is the IUPAC name of 3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate?
The IUPAC name of 3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate (CID 175948850) is 3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate.
What is the SMILES notation for 3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate?
The canonical SMILES for 3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate is CC(C/N=N/CC(C)/C(N)=N/CCC(=O)O)/C(N)=N/CCC(=O)O.O.
What is the InChIKey of 3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate?
The InChIKey is OLODZUFHJIVWJT-RZLHGTIFSA-N. The full InChI is InChI=1S/C14H26N6O4.H2O/c1-9(13(15)17-5-3-11(21)22)7-19-20-8-10(2)14(16)18-6-4-12(23)24;/h9-10H,3-8H2,1-2H3,(H2,15,17)(H2,16,18)(H,21,22)(H,23,24);1H2/b20-19+;.
What are the key properties of 3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate?
3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate has a molecular weight of 360.42 g/mol, XLogP of -0.45, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate is sourced from PubChem (CID 175948850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).